Hostname: page-component-7dd5485656-wjfd9 Total loading time: 0 Render date: 2025-10-29T04:43:47.606Z Has data issue: false hasContentIssue false
  • English
  • Français

Toward multi-principal component alloy discovery: Assessment of CALPHAD thermodynamic databases for prediction of novel ternary alloy systems

Published online by Cambridge University Press:  08 May 2018

Katelun N. Wertz ,
Jonathan D. Miller  and
Oleg N. Senkov
Katelun N. Wertz*
Affiliation:
Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson AFB, Ohio 45433, USA
Jonathan D. Miller
Affiliation:
Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson AFB, Ohio 45433, USA
Oleg N. Senkov
Affiliation:
UES, Inc., Dayton, Ohio 45432, USA
*
a)Address all correspondence to this author. e-mail: katelun.wertz@us.af.mil
Get access

Abstract

CALPHAD databases have traditionally been developed for investigation of single-principal component alloys. With the advent of batch processing capability, engineering teams have proposed using these models to systematically explore compositional space for multiprincipal element systems. However, the uncertainty of phase equilibria predictions outside of traditional compositional bounds has yet to be evaluated. This study assesses the current capabilities of commercially available CALPHAD databases to predict phase equilibria within ternary phase space as a function of the number of full binary system descriptions contained within the thermodynamic databases, the spatial location in compositional space relative to subsystem descriptions, and the specific database used. A strong correlation was observed between the fraction of subsystem descriptions available for the free energy calculation and the accuracy of phase predictions in undefined ternary space. The accuracy of equilibria predictions degraded with increased compositional extrapolation from defined subsystems.

Keywords

alloyphase equilibriasimulation

Information

Type
Article
Information
Journal of Materials Research , Volume 33 , Issue 19: Focus Issue: Fundamental Understanding and Applications of High-Entropy Alloys , 14 October 2018 , pp. 3204 - 3217
Copyright
Copyright © Materials Research Society 2018 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

Footnotes

Contributing Editor: Michael C. Gao

References

REFERENCES

Miracle, D., Miller, J., Senkov, O., Woodward, C., Uchic, M., and Tiley, J.: Exploration and development of high entropy alloys for structural applications. Entropy 16, 494–525 (2014).CrossRefGoogle Scholar
Senkov, O., Miller, J., Miracle, D.B., and Woodward, C.: Accelerated exploration of multi-principal element alloys for structural applications. Calphad 50, 32–48 (2015).CrossRefGoogle Scholar
Tancret, F., Toda-Caraballo, I., Menou, E., and Diaz-del-Castillo, P.E.J.R.: Designing high entropy alloys employing thermodynamics and Gaussian process statistical analysis. Mater. Des. 115, 486–497 (2017).CrossRefGoogle Scholar
Miracle, D., Majumdar, B., Wertz, K., and Gorsse, S.: New strategies and tests to accelerate discovery and development of multi-principal element structural alloys. Scr. Mater. 127, 195–200 (2017).CrossRefGoogle Scholar
Yeh, J.W., Chen, S.K., Lin, S.J., Gan, J.Y., Chin, T.S., Shun, T.T., Tsau, C.H., and Chang, S.Y.: Nanostructured high-entropy alloys with multi-principal elements—Novel alloy design concepts and outcomes. Adv. Eng. Mater. 6, 299–303 (2004).CrossRefGoogle Scholar
Troparevsky, M., Morris, J., Kent, P., Lupini, A., and Stocks, G.M.: Criteria for predicting the formation of single-phase high-entropy alloys. Phys. Rev. 5, 011041-1–011041-6 (2015).CrossRefGoogle Scholar
Gao, M. and Alman, D.: Searching for next single-phase high-entropy alloy compositions. Entropy 15, 4504–4519 (2013).CrossRefGoogle Scholar
Zhang, F., Zhang, C., Chen, S., Zhu, J., Cao, W., and Kattner, U.: An understanding of high entropy alloys from phase diagram calculations. Calphad 45, 1–10 (2014).CrossRefGoogle Scholar
Kattner, U.: Thermodynamic modeling of multicomponent phase equlibira. JOM 49, 14–19 (1997).CrossRefGoogle Scholar
Lukas, H., Fries, S., and Sundman, B.: Computational Thermodynamics—The CALPHAD Method (Cambridge University Press, New York, NY, 2007).CrossRefGoogle Scholar
Kaufman, L. and Bernstein, H.: Computer Calculations of Phase Diagrams (Academic Press, New York, NY, 1970).Google Scholar
Chou, K. and Chang, Y.: A study of ternary geometrical models. Ber. Bunsenges. Phys. Chem. 93, 735–741 (1989).CrossRefGoogle Scholar
Senkov, O., Senkova, S., and Woodward, C.: Effect of aluminum on the microstructure and properties of two refractory high-entropy alloys. Acta Mater. 68, 214–228 (2014).CrossRefGoogle Scholar
Senkov, O., Senkova, S., Woodward, C., and Miracle, D.: Low-density, refractory multi-principal element alloys of the Cr–Nb–Ti–V–Zr system: Microstructure and phase analysis. Acta Mater. 61, 1545–1557 (2013).CrossRefGoogle Scholar
Senkov, O., Zhang, F., and Miller, J.: Phase composition of a CrMo0.5NbTa0.5TiZr high entropy alloy: Comparison of experimental and simulated data. Entropy 15, 3796–3809 (2013).CrossRefGoogle Scholar
Chang, Y., Chen, S., Zhang, F., Yan, X., Xie, F., Schmid-Fetzer, R., and Oates, W.: Phase diagram calculation: Past, present and future. Prog. Mater. Sci. 49, 313–345 (2004).CrossRefGoogle Scholar
Senkov, O., Miller, J., Miracle, D., and Woodward, C.: Accelerated exploration of multi-principal element alloys with solid solution phases. Nat. Commun. 6, 6529 (2015).CrossRefGoogle ScholarPubMed
ASM International Online: ASM Alloy Phase Diagram Database. [Online] Available at: http://mio.asminternational.org/apd/index.aspx.Google Scholar
Mackay, A.: On complexity. Crystallogr. Rep. 46, 524–526 (2001).CrossRefGoogle Scholar
Senkov, O. and Miracle, D.: A new thermodynamic parameter to predict formation of solid solution or intermetallic phases in high entropy alloys. J. Alloys Compd. 658, 603–607 (2016).CrossRefGoogle Scholar
Poletti, M. and Battezzati, L.: Electronic and thermodynamic criteria for the occurence of high entropy alloys in metallic systems. Acta Mater. 75, 297–306 (2014).CrossRefGoogle Scholar
Thermo-Calc Software, Solna, Sweden: Databases. [Online] Available at: www.thermocalc.com/products-services/databases.Google Scholar
CompuTherm LLC, Middleton, WI-USA: Databases. [Online] Available at: www.computherm.com.Google Scholar